The Excited State Properties of Thermally Activated Delayed Fluorescence Emitters: A Computational Study Towards Molecular Design

热激活延迟荧光发射体的激发态特性：分子设计的计算研究

• 批准号: EP/N028511/1
• 负责人: Thomas Penfold
• 金额: $ 10.97万
• 依托单位: Newcastle University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2016
• 资助国家: 英国
• 起止时间: 2016 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FN028511%2F1
• 关键词: Excited; State; Properties; Thermally; Activated

Lighting and displays form essential parts of our daily lives and consume approximately 20% of the electricity used worldwide. Consequently, significant energy and cost savings can be achieved by improving the efficiency of these devices. Due to their lightweight, flexibility and high-performance optical and electrical properties, Organic Light-Emitting Diodes (OLEDs) are a central focus of this research and have huge potential for application in technologies such as smart phones, televisions and lighting. OLEDs are, like classic LEDs, able to transform electrical energy into visible, ultra-violet (UV) or near Infra-red (NIR) light. However, unlike LEDs, OLEDs consist of several very thin, stacked layers organic materials and do not rely on small, point-shaped single crystals. In addition, organic systems are highly attractive for mass production stemming from their ability to be deposited on a variety of low-cost substrates such as glass, plastic or metal foils, and due to their relative ease of processing. Indeed, because production costs of these devices are typically dominated by fabrication and packaging, the relatively weak van der Waals bonded organic films also create the opportunity for a new suite of innovative fabrication methods, including direct printing through the use of contact with stamps, or alternatively via ink-jets and other solution-based methods. Even though OLEDs have huge potential to achieve a higher energy efficiency than LEDs and may also be processed under more sustainable conditions, today's state of the art white OLEDs still have higher power consumption than white LEDs. In terms of efficiency, initial attempts to implement OLEDs based upon purely organic materials were restricted by the type of excited state which emits the light. Indeed, upon electrical excitation 25% of the emitting molecules are in a so called singlet excited state, while 75% are in triplet excited states. However, conventional organic materials cannot emit from the triplet excited states, meaning that only a maximum efficiency of 25% could be achieved. An extensive research effort successfully led to 2nd generation (so called phosphorescence) OLEDs that use heavy metals to promote light emission from the triplet states and, in principal, achieve 100% efficiency. However, until now the only phosphorescent materials found practically useful are iridium and platinum complexes that are unappealing for commercial applications due to their high cost and low abundance.This research proposal seeks to investigate, using multi-scale modelling, the fundamental properties crucial to molecules and materials for a new class of OLEDs that exploits thermally activated delayed fluorescence. This exploits a small energy gap between the two emitting states (singlet and triplet) so that thermal energy can transfer population from the triplet state to the singlet state. Importantly this mechanism opens the possibility to achieve, in principal, 100% efficiency and crucially precipitates the potential to return to materials containing only lighter more abundant elements, such as organic molecules. By combing quantum chemistry, molecular and quantum dynamics, this multidisciplinary approach will produce a detailed physical and chemical understanding of the material properties on a wide variety of time and length scales. Critically, these simulations will underpin our understanding of the properties that lead to their efficiency. This bottom up approach will consequently provide important insight into achieving systematic material design with the potential for vastly improved and cheaper devices.

照明和显示器是我们日常生活的重要组成部分，消耗了全球约20%的用电量。因此，通过提高这些设备的效率，可以实现显著的能源和成本节约。由于其轻便、灵活和高性能的光学和电学性能，有机发光二极管（oled）是本研究的中心焦点，在智能手机、电视和照明等技术中具有巨大的应用潜力。与传统的led一样，oled能够将电能转化为可见光、紫外线或近红外光。然而，与led不同的是，oled由几个非常薄的堆叠层有机材料组成，而不依赖于小的点状单晶。此外，有机系统对大规模生产非常有吸引力，因为它们能够沉积在各种低成本的基板上，如玻璃、塑料或金属箔，并且由于它们相对容易加工。事实上，由于这些设备的生产成本通常由制造和包装主导，相对较弱的范德华键合有机薄膜也为一套新的创新制造方法创造了机会，包括通过使用与邮票接触直接印刷，或者通过喷墨和其他基于解决方案的方法。尽管oled在实现比led更高的能源效率方面具有巨大的潜力，并且可以在更可持续的条件下进行加工，但当今最先进的白色oled仍然比白色led具有更高的功耗。在效率方面，基于纯有机材料实现oled的最初尝试受到发光激发态类型的限制。事实上，在电激发下，25%的发射分子处于所谓的单重态激发态，而75%处于三重态激发态。然而，传统的有机材料不能从三态激发态发射，这意味着只能达到25%的最高效率。经过广泛的研究，第二代（所谓的磷光）oled成功地使用重金属来促进三态态的光发射，原则上达到100%的效率。然而，到目前为止，唯一实际有用的磷光材料是铱和铂配合物，由于其高成本和低丰度，对商业应用没有吸引力。本研究计划旨在利用多尺度建模，研究一类利用热激活延迟荧光的新型oled分子和材料的关键基本特性。这利用了两个发射态（单重态和三重态）之间的小能量间隙，因此热能可以将人口从三重态转移到单重态。重要的是，这种机制开启了实现100%效率的可能性，并且至关重要的是，它促进了回归到只含有更轻更丰富元素的材料的潜力，比如有机分子。通过结合量子化学、分子和量子动力学，这种多学科的方法将在各种时间和长度尺度上对材料特性产生详细的物理和化学理解。至关重要的是，这些模拟将巩固我们对导致其效率的特性的理解。因此，这种自下而上的方法将为实现系统化的材料设计提供重要的见解，并有可能大大改进和更便宜的设备。

项目成果

World Scientific Reference on Spin in Organics - Volume 3: Magnetic Field Effects

有机物自旋世界科学参考书 - 第 3 卷：磁场效应

• DOI: 10.1142/9789813230194_0006
• 发表时间: 2018
• 作者: Dias F

Rapid predictions of the colour purity of luminescent organic molecules

• DOI: 10.1039/d1tc04748e
• 发表时间: 2022-01-07
• 期刊: JOURNAL OF MATERIALS CHEMISTRY C
• 影响因子: 6.4
• 作者: Ahmad, Shawana A.;Eng, Julien;Penfold, Thomas J.
• 通讯作者: Penfold, Thomas J.